sodium dihydrate hydroxymethanesulfinate

• ChemBase ID: 144950
• Molecular Formular: CH7NaO5S
• Molecular Mass: 154.11805
• Monoisotopic Mass: 153.99118861
• SMILES: C(O)S(=O)[O-].O.O.[Na+]
• Canonical SMILES: OCS(=O)[O-].O.O.[Na+]
• InChI: InChI=1S/CH4O3S.Na.2H2O/c2-1-5(3)4;;;/h2H,1H2,(H,3,4);;2*1H2/q;+1;;/p-1
• InChIKey: UCWBKJOCRGQBNW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium dihydrate hydroxymethanesulfinate
• IUPAC Traditional name: sodium dihydrate hydroxymethanesulfinate
• Synonyms: Sodium formaldehydesulfoxylate; Hydroxymethanesulfinic acid monosodium salt dihydrate; 甲醛次硫酸钠; 羟基甲亚磺酸 单钠盐 二水合物

Database IDs

• CAS Number: 6035-47-8
• EC Number: 205-739-4
• MDL Number: MFCD00150598
• PubChem SID: 24849753; 162239162
• PubChem CID: 23666330

CALCULATED PROPERTIES

• Acid pKa: 2.0
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1800313
• LogD (pH = 7.4): -3.2040846
• Log P: -0.9406
• Molar Refractivity: 15.6269 cm^3
• Polarizability: 7.354944 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68 °C(lit.)

Safety Information

• RTECS: PB0390000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 31-68
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H341
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, Gloves
• Supplemental Hazard Statements: Contact with acids liberates toxic gas.

Product Information

• Linear Formula: HOCH2SO2Na · 2H2O

DETAILS

Sigma Aldrich - 163511

Packaging
1 kg in poly bottle
100 g in poly bottle